Information card for entry 2105735

Structure parameters

• Formula: C18 H22 O10.5
• Calculated formula: C18 H22 O10.5
• SMILES: C1CCCO1.COC(=O)[C@@H]1C(=C([C@@H]2[C@H]1C(=C([C@H]2C(=O)OC)O)C(=O)OC)C(=O)OC)O.C1CCCO1.COC(=O)[C@H]1C(=C([C@H]2[C@@H]1C(=C([C@@H]2C(=O)OC)O)C(=O)OC)C(=O)OC)O
• Title of publication: Solvent‒guest control of two extremely similar tetrahydrofuran inclusion structures
• Authors of publication: Gao, Jiabin; Bhadbhade, Mohan M.; Bishop, Roger
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 126 - 131
• a: 11.4634 ± 0.0008 Å
• b: 8.5336 ± 0.0007 Å
• c: 21.6678 ± 0.0016 Å
• α: 90°
• β: 99.58 ± 0.002°
• γ: 90°
• Cell volume: 2090.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1152
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.3282
• Weighted residual factors for all reflections included in the refinement: 0.3528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.541
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No